Ligand profile

QZN

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_4526 — bacterial regulatory helix-turn-helix, lysR family protein

Via homolog PDB 4jvi UniProt A0A0H2Z7A6 Formula C₁₇H₂₄ClN₃O
Mol. weight 321.85 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QZN
PDB
4jvi
UniProt (similar protein)
A0A0H2Z7A6
Target protein
VK055_4526

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.85 Da
LogP (Crippen) 4.06
H-bond donors 1
H-bond acceptors 4
TPSA 60.91 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.53
Formula C₁₇H₂₄ClN₃O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 60.9
  • −1 ≤ LogP ≤ 5 4.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.9
  • LogP ≤ 5 4.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC1=Nc2cc(ccc2C(=O)N1N)Cl
InChI 
InChI=1S/C17H24ClN3O/c1-2-3-4-5-6-7-8-9-16-20-15-12-13(18)10-11-14(15)17(22)21(16)19/h10-12H,2-9,19H2,1H3
InChIKey 
PLTFJOYTWYIUIG-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF03466

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4526.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)